EN
Xin Xu
Physical Chemistry
Professor
xxchem@fudan.edu.cn
Room A3023, Chemistry Building, Department of Chemistry, Fudan University 2005 Songhu Road, Yangpu District, Shanghai 200438, China
86-21-31243529
Research Interests
Theoretical study on quantum chemistry, focusing on quantum chemistry methods (development of new density functionals and linear scaling methods) and computational chemistry (including surface chemistry, molecular self-assembly, biological chemistry, nanometer chemistry, chemical dynamics, mechanism spectral property of homogenous and heterogeneous catalytic reactions)
Academic Appointments
2010-, Distinguished professor of Fudan University
2006-2010, Lu-Jia-Xi Chair professor of Xiamen University
1996-2003, Professor, Deputy director, State Key Lab of Physical Chemistry on Solid Surfaces, China
2004-, Guest Professor, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, China
1998-2002, Committee Member of the Chinese Chemical Society
2009-, Committee Member of Theoretical Chemistry, the Chinese Chemical Society
2013-, Committee Member of Chemical Dynamics and Kinetics, the Chinese Chemical Society
2003-, Professor, Member of Academic Committee, State Key Lab of Physical Chemistry on Solid Surfaces, China
2010-, Member of Academic Committee, MOE Laboratory for Computational Physical Science
2011-, Member of Academic Committee, Synfuels China
2009-, Editorial Committee Member of Acta Physico- Chimica Sinica
2010-, Editorial Committee Member of Chinese Journal of Chemical Physics (CJCP)
2012-, Editorial Committee Member of Chinese Journal of Chemistry (Huaxue Xuebao)
Prizes and awards
1995, Outstanding Young Chemists of 1995, Issued by Chemical Society of China
1998, Reward Fund from Fok Ying Tung Foundation
2000, Reward Fund from State Education Commission of China for Outstanding Young Professors in Chinese Universities
2006-2009, Reward Fund from National Natural Science Foundation for Outstanding Young Scientists
2006-2010, Ming-Jiang Scholar of Fujian province.
Biography
2010.5-present, Professor, Department of Chemistry, Fudan University, China.
2000.3-2003.2, Visiting Associate at California Institute of Technology, USA.
1995.7-8; 1995.11-1996.3; 1996.9-9; 1999.2-4; 1999.10-12; 2003.12-12; Visiting Professor of Kyoto University, Japan.
1995.12-2010.05, Professor, Department of Chemistry, Xiamen University, China.
1993.06-1995.11, Associated professor, Department of Chemistry, Xiamen University, China
1991.06 - 1993.06, Post-doctoral fellowship, Fujian Institute of Research on the Structure of Matter, Academia Sinica
1985.09 - 1991.06, Xiamen University, Dr.Sc. degree
1981.09 - 1985.06, Xiamen University, B.Sc. degree
Teaching
Physical Chemistry A I
Key Publications
Neil Qiang Su, Xin Xu,* Construction of a parameter-free doubly hybrid density functional from adiabatic connection, J. Chem. Phys., 140 (2014) 18A512/1-15. (Invited contribution for DFT50)
Neil Qiang Su, I. Y. Zhang, X. Xu,* ‘Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment’, J. Comput. Chem., 34(2013)1759-1774.
Wenping Guo, Anan Wu, Igor Ying Zhang, and Xin Xu*, XO: An Extended ONIOM Method for Accurate and Efficient Modeling of Large Systems, J. Comput. Chem.,33(2012), 2142(Cover Paper)
Igor Ying Zhang, Xin Xu*, Yousung Jung*, and William A. Goddard III*, ‘A fast doubly hybrid density functional method close to chemical accuracy: XYGJ-OS’, Proc. Natl. Acad. Sci. USA, 108(2011), 19896–19900
Igor Ying Zhang, Xin Xu*, Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions, Int. Rev. Phys. Chem., 30(2011), 115-160 (Invited Review)
L. Rao, Q Cui*, Xin Xu*, Electronic properties and desolvation penalties of metal ions plus protein electrostatics dictate the metal binding affinity and selectivity in the Copper efflux Regulator (CueR), J. Am. Chem. Soc. 132(2010), 18092–18102
Igor Ying Zhang, Jianming Wu, Xin Xu*, Extending the reliability and applicability of B3LYP, Chem. Comm. 46(2010) 3057 (Feature Article)
Jianming Wu, Xin Xu*, ‘The X1 Method for Accurate and Efficient Prediction of Heats of Formation’, J. Chem. Phys., 127(2007)214105-214113.
Gang Fu, Xin Xu*, Xin Lu, Huilin Wan*, Mechanisms of methane activation and transformation on molybdenum oxide based catalysts, J. Am. Chem. Soc., 127 (2005) 3989
Xin Xu, and William A. Goddard III*, The X3LYP Extended density functional for accurate descriptions of nonbond interactions (London forces, electrostatics, and hydrogen bonding), spin states, and thermochemical properties, Proc. Natl. Acad. Sci. USA, 101 (2004) 2673
